HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10265",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10263",
"results": [
{
"id": "mp-1256211",
"created_at": "2022-09-04T14:41:07.696484Z",
"structure_string": "Mg2 Ti2 Si2 O10\n1.0\n3.222783 -0.054264 4.371261\n2.828753 -6.503898 0.148636\n-0.193660 0.099284 -8.591492\nMg Ti Si O\n2 2 2 10\ndirect\n0.445995 0.297669 0.160048 Mg\n0.540585 0.737512 0.846237 Mg\n0.506082 0.500876 0.513110 Ti\n0.494841 0.002178 0.489991 Ti\n0.489069 0.230902 0.811120 Si\n0.513672 0.744977 0.189038 Si\n0.169046 0.155119 0.526195 O\n0.681729 0.379716 0.811223 O\n0.824480 0.825716 0.468344 O\n0.327134 0.595233 0.193880 O\n0.824390 0.603751 0.198818 O\n0.112335 0.933505 0.893827 O\n0.187120 0.368006 0.807885 O\n0.890279 0.026093 0.091808 O\n0.526178 0.736546 0.601625 O\n0.467695 0.240248 0.398830 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.4317705708585953,
"density_atomic": 0.09172189516878836,
"volume": 174.44035549588787,
"volume_molar": 6.565652343879227,
"formula_full": "Mg2 Ti2 Si2 O10",
"formula_reduced": "MgTiSiO5",
"formula_anonymous": "ABCD5",
"energy": -131.64023124,
"energy_per_atom": -8.2275144525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.77023124,
"band_gap": 2.8925999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.734000Z",
"spacegroup": 1
},
{
"id": "mp-1034210",
"created_at": "2022-09-04T14:39:12.146427Z",
"structure_string": "Mg14 Ti1 Si1 O16\n1.0\n8.643141 0.000000 0.000000\n0.000000 8.617205 -0.000000\n0.000000 -0.000000 4.280397\nMg Ti Si O\n14 1 1 16\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.250373 0.500000 Mg\n0.000000 0.749627 0.500000 Mg\n0.500000 0.250134 0.500000 Mg\n0.500000 0.749866 0.500000 Mg\n0.252595 0.000000 0.500000 Mg\n0.253052 0.500000 0.500000 Mg\n0.747405 0.000000 0.500000 Mg\n0.746948 0.500000 0.500000 Mg\n0.252122 0.249286 -0.000000 Mg\n0.252122 0.750714 -0.000000 Mg\n0.747878 0.249286 0.000000 Mg\n0.747878 0.750714 0.000000 Mg\n0.000000 0.000000 -0.000000 Ti\n0.000000 0.500000 -0.000000 Si\n0.258635 0.000000 0.000000 O\n0.262852 0.500000 0.000000 O\n0.741365 0.000000 -0.000000 O\n0.737148 0.500000 -0.000000 O\n0.248267 0.250254 0.500000 O\n0.248267 0.749746 0.500000 O\n0.751733 0.250254 0.500000 O\n0.751733 0.749746 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.247829 0.000000 O\n0.000000 0.752171 -0.000000 O\n0.500000 0.249206 0.000000 O\n0.500000 0.750794 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.5013366217303257,
"density_atomic": 0.10037554229138825,
"volume": 318.8027608070562,
"volume_molar": 5.999609688302199,
"formula_full": "Mg14 Ti1 Si1 O16",
"formula_reduced": "Mg14TiSiO16",
"formula_anonymous": "ABC14D16",
"energy": -205.32695309,
"energy_per_atom": -6.4164672840625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.33495309,
"band_gap": 0.5066999999999986,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.047000Z",
"spacegroup": 47
},
{
"id": "mp-1262556",
"created_at": "2022-09-04T14:42:19.761553Z",
"structure_string": "Mg12 Ti8 Si12 O48\n1.0\n-5.938786 5.938786 5.938786\n5.938786 -5.938786 5.938786\n5.938786 5.938786 -5.938786\nMg Ti Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.589190 0.895626 0.375509 O\n0.375509 0.589190 0.895626 O\n0.286319 0.306436 0.910810 O\n0.479883 0.604374 0.193564 O\n0.306436 0.895626 0.020117 O\n0.124491 0.020117 0.213681 O\n0.375509 0.286319 0.479883 O\n0.895626 0.375509 0.589190 O\n0.193564 0.213681 0.589190 O\n0.479883 0.375509 0.286319 O\n0.895626 0.020117 0.306436 O\n0.604374 0.910810 0.124491 O\n0.910810 0.124491 0.604374 O\n0.286319 0.479883 0.375509 O\n0.589190 0.193564 0.213681 O\n0.213681 0.589190 0.193564 O\n0.020117 0.306436 0.895626 O\n0.910810 0.286319 0.306436 O\n0.020117 0.213681 0.124491 O\n0.806436 0.786319 0.410810 O\n0.193564 0.479883 0.604374 O\n0.604374 0.193564 0.479883 O\n0.213681 0.124491 0.020117 O\n0.124491 0.604374 0.910810 O\n0.410810 0.104374 0.624491 O\n0.624491 0.410810 0.104374 O\n0.713681 0.693564 0.089190 O\n0.520117 0.395626 0.806436 O\n0.693564 0.104374 0.979883 O\n0.875509 0.979883 0.786319 O\n0.624491 0.713681 0.520117 O\n0.104374 0.624491 0.410810 O\n0.875509 0.395626 0.089190 O\n0.786319 0.875509 0.979883 O\n0.395626 0.806436 0.520117 O\n0.693564 0.089190 0.713681 O\n0.806436 0.520117 0.395626 O\n0.979883 0.786319 0.875509 O\n0.089190 0.713681 0.693564 O\n0.979883 0.693564 0.104374 O\n0.786319 0.410810 0.806436 O\n0.410810 0.806436 0.786319 O\n0.713681 0.520117 0.624491 O\n0.089190 0.875509 0.395626 O\n0.395626 0.089190 0.875509 O\n0.104374 0.979883 0.693564 O\n0.520117 0.624491 0.713681 O\n0.306436 0.910810 0.286319 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.5270922248075816,
"density_atomic": 0.0954853990614625,
"volume": 837.8244295602223,
"volume_molar": 6.3068708087229535,
"formula_full": "Mg12 Ti8 Si12 O48",
"formula_reduced": "Mg3Ti2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -635.43066268,
"energy_per_atom": -7.9428832835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -602.45466268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.227000Z",
"spacegroup": 230
},
{
"id": "mp-1098353",
"created_at": "2022-09-04T14:44:09.653193Z",
"structure_string": "Mg30 Ti1 Si1 O32\n1.0\n8.553011 0.000000 0.000000\n0.000000 8.553011 0.000000\n0.000000 0.000000 8.573096\nMg Ti Si O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250368 0.250368 0.000000 Mg\n0.250368 0.749632 0.000000 Mg\n0.749632 0.250368 0.000000 Mg\n0.749632 0.749632 0.000000 Mg\n0.249806 0.249806 0.500000 Mg\n0.249806 0.750194 0.500000 Mg\n0.750194 0.249806 0.500000 Mg\n0.750194 0.750194 0.500000 Mg\n0.000000 0.249573 0.251049 Mg\n0.000000 0.750427 0.251049 Mg\n0.500000 0.248489 0.251762 Mg\n0.500000 0.751511 0.251762 Mg\n0.000000 0.249573 0.748951 Mg\n0.000000 0.750427 0.748951 Mg\n0.500000 0.248489 0.748238 Mg\n0.500000 0.751511 0.748238 Mg\n0.249573 0.000000 0.251049 Mg\n0.248489 0.500000 0.251762 Mg\n0.750427 0.000000 0.251049 Mg\n0.751511 0.500000 0.251762 Mg\n0.249573 0.000000 0.748951 Mg\n0.248489 0.500000 0.748238 Mg\n0.750427 0.000000 0.748951 Mg\n0.751511 0.500000 0.748238 Mg\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.260212 O\n0.000000 0.500000 0.251549 O\n0.500000 0.000000 0.251549 O\n0.500000 0.500000 0.259872 O\n0.000000 0.000000 0.739788 O\n0.000000 0.500000 0.748451 O\n0.500000 0.000000 0.748451 O\n0.500000 0.500000 0.740128 O\n0.250441 0.250441 0.249084 O\n0.250441 0.749559 0.249084 O\n0.749559 0.250441 0.249084 O\n0.749559 0.749559 0.249084 O\n0.250441 0.250441 0.750916 O\n0.250441 0.749559 0.750916 O\n0.749559 0.250441 0.750916 O\n0.749559 0.749559 0.750916 O\n0.000000 0.252579 0.000000 O\n0.000000 0.747421 0.000000 O\n0.500000 0.240363 0.000000 O\n0.500000 0.759637 0.000000 O\n0.000000 0.251067 0.500000 O\n0.000000 0.748933 0.500000 O\n0.500000 0.248960 0.500000 O\n0.500000 0.751040 0.500000 O\n0.252579 0.000000 0.000000 O\n0.240363 0.500000 0.000000 O\n0.747421 0.000000 0.000000 O\n0.759637 0.500000 0.000000 O\n0.251067 0.000000 0.500000 O\n0.248960 0.500000 0.500000 O\n0.748933 0.000000 0.500000 O\n0.751040 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.4872781811300735,
"density_atomic": 0.10204793617314639,
"volume": 627.1562404888832,
"volume_molar": 5.901286185525728,
"formula_full": "Mg30 Ti1 Si1 O32",
"formula_reduced": "Mg30TiSiO32",
"formula_anonymous": "ABC30D32",
"energy": -407.61069422,
"energy_per_atom": -6.3689170971875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.62669422,
"band_gap": 0.1644000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9980934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.394000Z",
"spacegroup": 123
},
{
"id": "mp-1250045",
"created_at": "2022-09-04T14:42:38.721764Z",
"structure_string": "Mg6 Ti4 Si8 O28\n1.0\n3.835222 8.501562 0.000000\n-3.835222 8.501562 0.000000\n0.000000 5.437911 8.098822\nMg Ti Si O\n6 4 8 28\ndirect\n0.085029 0.274214 0.091021 Mg\n0.725786 0.914971 0.408979 Mg\n0.274214 0.085029 0.591021 Mg\n0.387964 0.612036 0.750000 Mg\n0.914971 0.725786 0.908979 Mg\n0.612036 0.387964 0.250000 Mg\n0.806585 0.193415 0.750000 Ti\n0.193415 0.806585 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.531207 0.097611 0.714450 Si\n0.097611 0.531207 0.214450 Si\n0.518562 0.238735 0.106339 Si\n0.238735 0.518562 0.606339 Si\n0.902389 0.468793 0.785550 Si\n0.481438 0.761265 0.893661 Si\n0.761265 0.481438 0.393661 Si\n0.468793 0.902389 0.285550 Si\n0.848855 0.300317 0.321684 O\n0.948975 0.887183 0.421417 O\n0.462647 0.629731 0.084664 O\n0.887183 0.948975 0.921417 O\n0.257394 0.950343 0.306756 O\n0.069048 0.499497 0.617462 O\n0.629731 0.462647 0.584664 O\n0.049657 0.742606 0.193244 O\n0.930952 0.500503 0.382538 O\n0.644450 0.680387 0.252663 O\n0.051025 0.112817 0.578583 O\n0.742606 0.049657 0.693244 O\n0.500503 0.930952 0.882538 O\n0.300317 0.848855 0.821684 O\n0.680387 0.644450 0.752663 O\n0.950343 0.257394 0.806756 O\n0.908085 0.494807 0.934866 O\n0.355550 0.319613 0.747337 O\n0.505193 0.091915 0.565134 O\n0.319613 0.355550 0.247337 O\n0.499497 0.069048 0.117462 O\n0.112817 0.051025 0.078583 O\n0.494807 0.908085 0.434866 O\n0.537353 0.370269 0.915336 O\n0.091915 0.505193 0.065134 O\n0.370269 0.537353 0.415336 O\n0.699683 0.151145 0.178316 O\n0.151145 0.699683 0.678316 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.1755168625902854,
"density_atomic": 0.0870997177713175,
"volume": 528.1302991219117,
"volume_molar": 6.914076088984905,
"formula_full": "Mg6 Ti4 Si8 O28",
"formula_reduced": "Mg3Ti2(Si2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -367.74590869,
"energy_per_atom": -7.994476275869566,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.50990869,
"band_gap": 0.056,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0043944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.965000Z",
"spacegroup": 15
},
{
"id": "mp-1043372",
"created_at": "2022-09-04T14:42:20.958982Z",
"structure_string": "Mg4 Ti4 Si16 O40\n1.0\n7.337546 0.000000 0.000000\n0.000000 7.337546 0.000000\n0.000000 0.000000 15.020545\nMg Ti Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.570295 Ti\n0.000000 0.500000 0.929705 Ti\n0.000000 0.500000 0.429705 Ti\n0.500000 0.000000 0.070295 Ti\n0.159319 0.240338 0.645957 Si\n0.840681 0.759662 0.645957 Si\n0.240338 0.159319 0.854043 Si\n0.740338 0.340681 0.645957 Si\n0.259662 0.659319 0.645957 Si\n0.340681 0.740338 0.854043 Si\n0.659319 0.259662 0.854043 Si\n0.759662 0.840681 0.854043 Si\n0.340681 0.259662 0.354043 Si\n0.659319 0.740338 0.354043 Si\n0.259662 0.340681 0.145957 Si\n0.759662 0.159319 0.354043 Si\n0.240338 0.840681 0.354043 Si\n0.159319 0.759662 0.145957 Si\n0.840681 0.240338 0.145957 Si\n0.740338 0.659319 0.145957 Si\n0.229599 0.088209 0.575344 O\n0.770401 0.911791 0.575344 O\n0.088209 0.229599 0.924656 O\n0.588209 0.270401 0.575344 O\n0.411791 0.729599 0.575344 O\n0.270401 0.588209 0.924656 O\n0.729599 0.411791 0.924656 O\n0.911791 0.770401 0.924656 O\n0.270401 0.411791 0.424656 O\n0.729599 0.588209 0.424656 O\n0.411791 0.270401 0.075344 O\n0.911791 0.229599 0.424656 O\n0.088209 0.770401 0.424656 O\n0.229599 0.911791 0.075344 O\n0.770401 0.088209 0.075344 O\n0.250204 0.060497 0.373642 O\n0.588209 0.729599 0.075344 O\n0.750204 0.560497 0.626358 O\n0.439503 0.249796 0.873642 O\n0.939503 0.250204 0.626358 O\n0.060497 0.749796 0.626358 O\n0.250204 0.939503 0.873642 O\n0.749796 0.060497 0.873642 O\n0.560497 0.750204 0.873642 O\n0.690454 0.690454 0.250000 O\n0.809546 0.190454 0.250000 O\n0.190454 0.809546 0.250000 O\n0.309546 0.309546 0.250000 O\n0.809546 0.809546 0.750000 O\n0.690454 0.309546 0.750000 O\n0.309546 0.690454 0.750000 O\n0.190454 0.190454 0.750000 O\n0.939503 0.749796 0.126358 O\n0.750204 0.439503 0.126358 O\n0.249796 0.560497 0.126358 O\n0.439503 0.750204 0.373642 O\n0.560497 0.249796 0.373642 O\n0.060497 0.250204 0.126358 O\n0.749796 0.939503 0.373642 O\n0.249796 0.439503 0.626358 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 2.829573865349147,
"density_atomic": 0.07913937377982996,
"volume": 808.699853729592,
"volume_molar": 7.6095380496109595,
"formula_full": "Mg4 Ti4 Si16 O40",
"formula_reduced": "MgTi(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -517.93758429,
"energy_per_atom": -8.09277475453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.45758429,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0671881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.748000Z",
"spacegroup": 130
},
{
"id": "mp-1031157",
"created_at": "2022-09-04T14:42:09.774662Z",
"structure_string": "Mg6 Ti1 Si1 O8\n1.0\n8.731681 -0.000000 -0.000000\n-0.000000 4.318160 0.000000\n-0.000000 0.000000 4.318160\nMg Ti Si O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255667 -0.000000 0.500000 Mg\n0.744333 0.000000 0.500000 Mg\n0.255667 0.500000 -0.000000 Mg\n0.744333 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Ti\n0.000000 0.500000 0.500000 Si\n0.256283 -0.000000 -0.000000 O\n0.743717 0.000000 0.000000 O\n0.262952 0.500000 0.500000 O\n0.737048 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.5673514206986563,
"density_atomic": 0.09827083843598897,
"volume": 162.81534028451358,
"volume_molar": 6.128105606753995,
"formula_full": "Mg6 Ti1 Si1 O8",
"formula_reduced": "Mg6TiSiO8",
"formula_anonymous": "ABC6D8",
"energy": -104.48953383,
"energy_per_atom": -6.530595864375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.99353383,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.519000Z",
"spacegroup": 123
},
{
"id": "mp-1098351",
"created_at": "2022-09-04T14:46:36.769130Z",
"structure_string": "Mg30 Ti1 Si1 O32\n1.0\n8.555634 0.000000 0.000000\n0.000000 8.555634 0.000000\n0.000000 0.000000 8.573950\nMg Ti Si O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251095 0.250201 Mg\n0.000000 0.251095 0.749799 Mg\n0.000000 0.748905 0.250201 Mg\n0.000000 0.748905 0.749799 Mg\n0.500000 0.249818 0.250503 Mg\n0.500000 0.249818 0.749497 Mg\n0.500000 0.750182 0.250503 Mg\n0.500000 0.750182 0.749497 Mg\n0.251095 0.000000 0.250201 Mg\n0.251095 0.000000 0.749799 Mg\n0.249818 0.500000 0.250503 Mg\n0.249818 0.500000 0.749497 Mg\n0.748905 0.000000 0.250201 Mg\n0.748905 0.000000 0.749799 Mg\n0.750182 0.500000 0.250503 Mg\n0.750182 0.500000 0.749497 Mg\n0.251729 0.251729 0.000000 Mg\n0.250804 0.250804 0.500000 Mg\n0.251729 0.748271 0.000000 Mg\n0.250804 0.749196 0.500000 Mg\n0.748271 0.251729 0.000000 Mg\n0.749196 0.250804 0.500000 Mg\n0.748271 0.748271 0.000000 Mg\n0.749196 0.749196 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Si\n0.253433 0.000000 0.000000 O\n0.262372 0.000000 0.500000 O\n0.250467 0.500000 0.000000 O\n0.251654 0.500000 0.500000 O\n0.746567 0.000000 0.000000 O\n0.737628 0.000000 0.500000 O\n0.749533 0.500000 0.000000 O\n0.748346 0.500000 0.500000 O\n0.249460 0.249460 0.249666 O\n0.249460 0.249460 0.750334 O\n0.249460 0.750540 0.249666 O\n0.249460 0.750540 0.750334 O\n0.750540 0.249460 0.249666 O\n0.750540 0.249460 0.750334 O\n0.750540 0.750540 0.249666 O\n0.750540 0.750540 0.750334 O\n0.000000 0.000000 0.253605 O\n0.000000 0.000000 0.746395 O\n0.000000 0.500000 0.248415 O\n0.000000 0.500000 0.751585 O\n0.500000 0.000000 0.248415 O\n0.500000 0.000000 0.751585 O\n0.500000 0.500000 0.249350 O\n0.500000 0.500000 0.750650 O\n0.000000 0.253433 0.000000 O\n0.000000 0.262372 0.500000 O\n0.000000 0.746567 0.000000 O\n0.000000 0.737628 0.500000 O\n0.500000 0.250467 0.000000 O\n0.500000 0.251654 0.500000 O\n0.500000 0.749533 0.000000 O\n0.500000 0.748346 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.484793104202651,
"density_atomic": 0.10197521557028562,
"volume": 627.6034783754735,
"volume_molar": 5.905494512879247,
"formula_full": "Mg30 Ti1 Si1 O32",
"formula_reduced": "Mg30TiSiO32",
"formula_anonymous": "ABC30D32",
"energy": -407.56410991,
"energy_per_atom": -6.36818921734375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.58010991,
"band_gap": 0.1348000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0048855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.003000Z",
"spacegroup": 123
},
{
"id": "mp-1031147",
"created_at": "2022-09-04T14:39:31.728814Z",
"structure_string": "Mg6 Ti1 Si1 O8\n1.0\n8.748827 -0.000000 0.000000\n0.000000 4.314327 0.000000\n0.000000 0.000000 4.314327\nMg Ti Si O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249419 -0.000000 0.500000 Mg\n0.750581 0.000000 0.500000 Mg\n0.249419 0.500000 -0.000000 Mg\n0.750581 0.500000 0.000000 Mg\n-0.000000 -0.000000 -0.000000 Ti\n0.500000 -0.000000 -0.000000 Si\n0.246377 0.000000 -0.000000 O\n0.753623 -0.000000 0.000000 O\n0.250622 0.500000 0.500000 O\n0.749378 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.5666892142531634,
"density_atomic": 0.09825259644776242,
"volume": 162.84556926194472,
"volume_molar": 6.129243376486002,
"formula_full": "Mg6 Ti1 Si1 O8",
"formula_reduced": "Mg6TiSiO8",
"formula_anonymous": "ABC6D8",
"energy": -103.95495894,
"energy_per_atom": -6.49718493375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.45895894,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.9965526,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.082000Z",
"spacegroup": 123
},
{
"id": "mp-1154515",
"created_at": "2022-09-04T14:40:07.024198Z",
"structure_string": "Mg2 Ti2 Si4 O12\n1.0\n4.597196 4.969247 0.000000\n-4.597196 4.969247 0.000000\n0.000000 1.501901 5.000099\nMg Ti Si O\n2 2 4 12\ndirect\n0.742496 0.257504 0.750000 Mg\n0.257504 0.742496 0.250000 Mg\n0.917778 0.082222 0.250000 Ti\n0.082222 0.917778 0.750000 Ti\n0.392410 0.208263 0.246007 Si\n0.791737 0.607590 0.253993 Si\n0.208263 0.392410 0.746007 Si\n0.607590 0.791737 0.753993 Si\n0.382646 0.317644 0.504877 O\n0.682356 0.617354 0.995123 O\n0.617354 0.682356 0.495123 O\n0.317644 0.382646 0.004877 O\n0.622684 0.143555 0.129869 O\n0.856445 0.377316 0.370131 O\n0.377316 0.856445 0.870131 O\n0.143555 0.622684 0.629869 O\n0.024536 0.230450 0.841135 O\n0.769550 0.975464 0.658865 O\n0.230450 0.024536 0.341135 O\n0.975464 0.769550 0.158865 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.2613127162986535,
"density_atomic": 0.08754629925334398,
"volume": 228.45054754540143,
"volume_molar": 6.878806770087399,
"formula_full": "Mg2 Ti2 Si4 O12",
"formula_reduced": "MgTi(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -160.57797945,
"energy_per_atom": -8.028898972499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.33397945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9942271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.386000Z",
"spacegroup": 15
},
{
"id": "mp-1234150",
"created_at": "2022-09-04T14:45:39.702704Z",
"structure_string": "Mg1 Tl6 Si2 O7\n1.0\n0.055100 -0.077790 -5.303963\n-8.698653 -0.181451 0.041644\n-4.175230 7.714999 0.148081\nMg Tl Si O\n1 6 2 7\ndirect\n0.705193 0.530757 0.559076 Mg\n0.721367 0.893951 0.252976 Tl\n0.714015 0.881600 0.701323 Tl\n0.751976 0.360683 0.956903 Tl\n0.216011 0.219252 0.659067 Tl\n0.209753 0.081794 0.293184 Tl\n0.185164 0.608423 0.123852 Tl\n0.166618 0.652320 0.655074 Si\n0.676883 0.302394 0.356371 Si\n0.258919 0.853103 0.587805 O\n0.130486 0.548626 0.863292 O\n0.348614 0.546388 0.586833 O\n0.768672 0.106978 0.389467 O\n0.771812 0.452410 0.170140 O\n0.785992 0.341743 0.513317 O\n0.362025 0.302975 0.357481 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Tl",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Tl",
"density": 6.546749295380725,
"density_atomic": 0.04446149983925603,
"volume": 359.8619042957532,
"volume_molar": 13.544619011441716,
"formula_full": "Mg1 Tl6 Si2 O7",
"formula_reduced": "MgTl6Si2O7",
"formula_anonymous": "AB2C6D7",
"energy": -88.75378819,
"energy_per_atom": -5.547111761875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.94478819,
"band_gap": 1.0747,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.382000Z",
"spacegroup": 1
},
{
"id": "mp-1190722",
"created_at": "2022-09-04T14:42:47.786500Z",
"structure_string": "Mg1 U2 Si2 O16\n1.0\n3.551095 8.530735 0.000000\n-3.551095 8.530735 0.000000\n0.000000 1.908398 6.518370\nMg U Si O\n1 2 2 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.741848 0.741848 0.147696 U\n0.258152 0.258152 0.852304 U\n0.783744 0.783744 0.648816 Si\n0.216256 0.216256 0.351184 Si\n0.735592 0.735592 0.472749 O\n0.264408 0.264408 0.527251 O\n0.881686 0.881686 0.536413 O\n0.118314 0.118314 0.463587 O\n0.582245 0.937762 0.810091 O\n0.062238 0.417755 0.189909 O\n0.417755 0.062238 0.189909 O\n0.937762 0.582245 0.810091 O\n0.852432 0.852432 0.081314 O\n0.147568 0.147568 0.918686 O\n0.632659 0.632659 0.179848 O\n0.367341 0.367341 0.820152 O\n0.773851 0.181091 0.726331 O\n0.818909 0.226149 0.273669 O\n0.226149 0.818909 0.273669 O\n0.181091 0.773851 0.726331 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"U",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-U",
"density": 3.41639176761985,
"density_atomic": 0.05317427147998855,
"volume": 394.9278366305983,
"volume_molar": 11.32529058205594,
"formula_full": "Mg1 U2 Si2 O16",
"formula_reduced": "MgU2(SiO8)2",
"formula_anonymous": "AB2C2D16",
"energy": -158.07614529999998,
"energy_per_atom": -7.527435490476189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.0841453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.643000Z",
"spacegroup": 12
}
]
}